Materials Data on Sc2B6Rh by Materials Project

Abstract

Sc2RhB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Sc–Rh bond lengths. There are a spread of Sc–B bond distances ranging from 2.48–2.53 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Rh and fourteen B atoms. There are a spread of Sc–Rh bond distances ranging from 2.99–3.09 Å. There are a spread of Sc–B bond distances ranging from 2.61–2.75 Å. Rh is bonded in a 12-coordinate geometry to five Sc and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.28–2.33 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Rh, and three B atoms. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Rh, and three B atoms. There is one shorter (1.73 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Sc, two equivalent Rh, and three B atoms. There is one shorter (1.73 Å) and one longer (1.79 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to six Sc and three B atoms. There is one shorter (1.75 Å) and one longer (1.93 Å) B–B bond length. In the sixth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Rh, and three B atoms.